From: Brian Radak (bradak_at_anl.gov)
Date: Thu Nov 03 2016 - 15:45:40 CDT
I don't usually run with multiple timestepping, but I'm testing a tcl
script on a toy protein in GB and have found that the system hangs when
I do the following:
timestep 1.0
nonbondedFreq 2
fullElectFrequency 2
outputEnergies 100
run 0
run norepeat 100
but not when I do:
timestep 1.0
nonbondedFreq 1
fullElectFrequency 1
outputEnergies 100
run 0
run norepeat 100
Has anybody seen this before? In the former case I get the energy log at
TS 0, and then the message for a run "TCL: Running for 100 steps without
repeating first step", but then the system just hangs indefinitely.
Brian
-- Brian Radak Postdoctoral Appointee Leadership Computing Facility Argonne National Laboratory 9700 South Cass Avenue, Bldg. 240 Argonne, IL 60439-4854 (630) 252-8643 brian.radak_at_anl.gov
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